#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012474.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012474 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m129 _journal_page_last m132 _publ_section_title ; Isomorphism and phase transition in triferrocenylboroxine and triferrocenylborazine ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Bats, Jan W.' 'Ma, Kuangbiao' 'Wagner, Matthias' _chemical_formula_moiety 'C30 H27 B3 Fe3 O3' _chemical_formula_sum 'C30 H27 B3 Fe3 O3' _chemical_formula_weight 635.50 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.896(3) _cell_length_b 10.345(4) _cell_length_c 11.709(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.213(18) _cell_angle_gamma 90.00 _cell_volume 1298.9(8) _cell_formula_units_Z 2 _cell_measurement_temperature 154(2) _exptl_crystal_density_diffrn 1.625 _diffrn_ambient_temperature 154(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Fe1 .11320(8) .33710(6) -.36745(8) .01862(18) Uani d . 1 . . Fe Fe2 .20717(8) .81637(8) .05316(7) .02093(18) Uani d . 1 . . Fe Fe3 .57306(7) .82132(7) -.32058(7) .01840(17) Uani d . 1 . . Fe O1 .2909(4) .4927(4) -.0893(4) .0218(8) Uani d . 1 . . O O2 .4599(4) .6432(4) -.0695(4) .0221(9) Uani d . 1 . . O O3 .4234(4) .5011(4) -.2313(4) .0210(8) Uani d . 1 . . O C11 .2674(5) .3174(7) -.2410(5) .0207(10) Uani d . 1 . . C C12 .2862(6) .2557(6) -.3474(5) .0188(11) Uani d . 1 . . C H12 .3497 .2770 -.3903 .023 Uiso calc R 1 . . H C13 .1957(6) .1597(6) -.3769(6) .0215(12) Uani d . 1 . . C H13 .1881 .1050 -.4429 .026 Uiso calc R 1 . . H C14 .1179(6) .1572(6) -.2929(6) .0223(12) Uani d . 1 . . C H14 .0484 .1018 -.2928 .027 Uiso calc R 1 . . H C15 .1618(6) .2522(6) -.2091(6) .0209(11) Uani d . 1 . . C H15 .1271 .2704 -.1419 .025 Uiso calc R 1 . . H C21 .0815(9) .5305(7) -.3901(8) .0382(19) Uani d . 1 . . C H21 .1291 .5975 -.3479 .046 Uiso calc R 1 . . H C22 .1035(8) .4760(8) -.4928(8) .0364(18) Uani d . 1 . . C H22 .1690 .4989 -.5327 .044 Uiso calc R 1 . . H C23 .0108(8) .3798(8) -.5281(7) .0317(16) Uani d . 1 . . C H23 .0037 .3279 -.5959 .038 Uiso calc R 1 . . H C24 -.0687(7) .3747(7) -.4450(7) .0309(16) Uani d . 1 . . C H24 -.1382 .3189 -.4466 .037 Uiso calc R 1 . . H C25 -.0252(8) .4687(8) -.3585(7) .0373(18) Uani d . 1 . . C H25 -.0606 .4872 -.2917 .045 Uiso calc R 1 . . H C31 .3151(6) .6529(5) .0765(5) .0193(11) Uani d . 1 . . C C32 .1986(6) .6337(6) .1164(5) .0211(11) Uani d . 1 . . C H32 .1375 .5704 .0884 .025 Uiso calc R 1 . . H C33 .1909(6) .7257(6) .2047(6) .0234(12) Uani d . 1 . . C H33 .1242 .7336 .2466 .028 Uiso calc R 1 . . H C34 .3004(6) .8048(6) .2201(6) .0248(12) Uani d . 1 . . C H34 .3184 .8746 .2732 .030 Uiso calc R 1 . . H C35 .3770(6) .7609(6) .1425(6) .0216(12) Uani d . 1 . . C H35 .4556 .7960 .1347 .026 Uiso calc R 1 . . H C41 .1820(10) .8677(8) -.1185(7) .043(2) Uani d . 1 . . C H41 .2192 .8269 -.1766 .052 Uiso calc R 1 . . H C42 .0674(9) .8354(10) -.0865(9) .052(2) Uani d . 1 . . C H42 .0128 .7689 -.1205 .062 Uiso calc R 1 . . H C43 .0469(8) .9173(8) .0037(9) .042(2) Uani d . 1 . . C H43 -.0228 .9148 .0422 .050 Uiso calc R 1 . . H C44 .1484(8) 1.0041(7) .0273(8) .0364(17) Uani d . 1 . . C H44 .1584 1.0713 .0835 .044 Uiso calc R 1 . . H C45 .2314(8) .9732(8) -.0470(8) .0376(18) Uani d . 1 . . C H45 .3082 1.0157 -.0493 .045 Uiso calc R 1 . . H C51 .6021(6) .6633(6) -.2144(5) .0188(11) Uani d . 1 . . C C52 .6703(6) .7740(7) -.1618(6) .0215(12) Uani d . 1 . . C H52 .6606 .8124 -.0903 .026 Uiso calc R 1 . . H C53 .7542(5) .8162(6) -.2335(5) .0220(10) Uani d . 1 . . C H53 .8103 .8869 -.2182 .026 Uiso calc R 1 . . H C54 .7398(6) .7344(6) -.3324(6) .0226(12) Uani d . 1 . . C H54 .7839 .7409 -.3953 .027 Uiso calc R 1 . . H C55 .6477(7) .6415(6) -.3199(6) .0220(12) Uani d . 1 . . C H55 .6202 .5745 -.3739 .026 Uiso calc R 1 . . H C61 .3849(7) .8491(8) -.3665(7) .0355(17) Uani d . 1 . . C H61 .3215 .7939 -.3482 .043 Uiso calc R 1 . . H C62 .4410(8) .9547(8) -.2983(7) .0346(16) Uani d . 1 . . C H62 .4214 .9820 -.2262 .041 Uiso calc R 1 . . H C63 .5308(8) 1.0116(7) -.3560(7) .0328(16) Uani d . 1 . . C H63 .5821 1.0837 -.3295 .039 Uiso calc R 1 . . H C64 .5308(8) .9416(7) -.4612(7) .0328(16) Uani d . 1 . . C H64 .5814 .9586 -.5177 .039 Uiso calc R 1 . . H C65 .4401(7) .8414(8) -.4653(6) .0328(15) Uani d . 1 . . C H65 .4204 .7794 -.5256 .039 Uiso calc R 1 . . H B1 .3294(7) .4411(6) -.1866(6) .0203(12) Uani d . 1 . . B B2 .3555(7) .5948(6) -.0314(6) .0204(12) Uani d . 1 . . B B3 .4923(7) .6002(6) -.1716(6) .0203(12) Uani d . 1 . . B loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 .0212(4) .0105(4) .0236(4) .0023(3) .0026(3) .0019(3) Fe2 .0223(4) .0149(4) .0238(4) .0002(4) -.0010(3) .0019(4) Fe3 .0207(4) .0125(4) .0206(3) .0008(4) -.0001(3) .0008(3) O1 .028(2) .0163(18) .020(2) -.0051(16) .0021(17) -.0029(15) O2 .025(2) .0169(18) .024(2) -.0046(16) .0025(17) -.0033(16) O3 .028(2) .0109(16) .023(2) -.0023(15) .0033(17) -.0021(15) C11 .021(2) .014(2) .026(3) -.003(2) .000(2) -.003(3) C12 .020(3) .013(2) .022(3) .005(2) .001(2) -.003(2) C13 .028(3) .010(2) .023(3) .002(2) -.004(2) -.001(2) C14 .026(3) .010(2) .028(3) -.003(2) -.003(2) .000(2) C15 .026(3) .014(2) .022(3) -.001(2) .001(2) .000(2) C21 .045(5) .014(3) .052(5) .008(3) -.003(4) .006(3) C22 .036(4) .025(3) .047(5) .003(3) .006(3) .019(3) C23 .036(4) .028(3) .027(3) .008(3) -.007(3) .006(3) C24 .027(3) .027(3) .037(4) .004(3) .001(3) .009(3) C25 .043(5) .033(4) .035(4) .022(3) .004(3) .003(3) C31 .021(3) .013(2) .024(3) .002(2) .002(2) -.001(2) C32 .027(3) .018(3) .018(3) -.003(2) .004(2) .001(2) C33 .025(3) .021(3) .024(3) .004(2) .002(2) .004(2) C34 .030(3) .016(2) .025(3) .001(2) -.004(2) -.002(2) C35 .021(3) .015(2) .026(3) -.003(2) -.004(2) .002(2) C41 .068(6) .038(4) .018(3) .013(4) -.007(3) .013(3) C42 .049(5) .026(4) .066(5) -.008(4) -.027(4) .014(5) C43 .029(4) .033(4) .061(6) .006(3) .003(4) .023(4) C44 .040(4) .021(3) .045(4) .007(3) -.001(3) .010(3) C45 .037(4) .035(4) .039(4) .002(3) .005(3) .018(3) C51 .022(3) .014(2) .018(3) .000(2) -.004(2) .0035(19) C52 .018(3) .026(3) .019(3) -.001(2) -.001(2) -.001(2) C53 .025(3) .012(2) .027(3) .000(2) .001(2) .001(2) C54 .024(3) .021(3) .024(3) .001(2) .006(2) .004(2) C55 .030(3) .016(2) .022(3) .005(2) .007(2) -.001(2) C61 .018(3) .038(4) .046(4) .005(3) -.005(3) .010(3) C62 .037(4) .033(4) .034(4) .014(3) .008(3) .003(3) C63 .048(5) .015(3) .032(4) .010(3) -.003(3) .004(3) C64 .042(4) .023(3) .032(4) .009(3) .006(3) .006(3) C65 .040(4) .025(3) .028(3) .005(3) -.011(3) -.002(3) B1 .024(3) .014(2) .021(3) .000(2) -.001(2) .000(2) B2 .024(3) .016(3) .021(3) .000(2) .001(2) -.003(2) B3 .024(3) .011(2) .024(3) .003(2) .000(2) .002(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C15 . 2.035(6) ? Fe1 C12 . 2.039(6) ? Fe1 C21 . 2.040(7) ? Fe1 C11 . 2.043(6) ? Fe1 C22 . 2.043(7) ? Fe1 C25 . 2.049(7) ? Fe1 C14 . 2.052(6) ? Fe1 C13 . 2.055(6) ? Fe1 C23 . 2.058(7) ? Fe1 C24 . 2.065(8) ? Fe2 C43 . 2.029(8) ? Fe2 C42 . 2.037(8) ? Fe2 C32 . 2.037(6) ? Fe2 C35 . 2.040(6) ? Fe2 C34 . 2.040(6) ? Fe2 C33 . 2.042(7) ? Fe2 C45 . 2.046(8) ? Fe2 C31 . 2.050(6) ? Fe2 C41 . 2.050(7) ? Fe2 C44 . 2.050(7) ? Fe3 C55 . 2.029(6) ? Fe3 C52 . 2.030(6) ? Fe3 C65 . 2.035(7) ? Fe3 C62 . 2.043(7) ? Fe3 C51 . 2.044(6) ? Fe3 C61 . 2.045(7) ? Fe3 C63 . 2.047(7) ? Fe3 C64 . 2.050(7) ? Fe3 C54 . 2.054(7) ? Fe3 C53 . 2.055(6) ? O1 B2 . 1.379(8) ? O1 B1 . 1.388(8) ? O2 B3 . 1.379(8) ? O2 B2 . 1.387(9) ? O3 B1 . 1.378(8) ? O3 B3 . 1.385(8) ? C11 C15 . 1.439(9) ? C11 C12 . 1.445(8) ? C11 B1 . 1.533(9) ? C12 C13 . 1.399(9) ? C12 H12 . .9500 ? C13 C14 . 1.408(10) ? C13 H13 . .9500 ? C14 C15 . 1.412(8) ? C14 H14 . .9500 ? C15 H15 . .9500 ? C21 C22 . 1.386(13) ? C21 C25 . 1.432(13) ? C21 H21 . .9500 ? C22 C23 . 1.426(12) ? C22 H22 . .9500 ? C23 C24 . 1.415(12) ? C23 H23 . .9500 ? C24 C25 . 1.423(12) ? C24 H24 . .9500 ? C25 H25 . .9500 ? C31 C32 . 1.441(9) ? C31 C35 . 1.454(8) ? C31 B2 . 1.533(9) ? C32 C33 . 1.419(9) ? C32 H32 . .9500 ? C33 C34 . 1.431(9) ? C33 H33 . .9500 ? C34 C35 . 1.414(10) ? C34 H34 . .9500 ? C35 H35 . .9500 ? C41 C42 . 1.406(15) ? C41 C45 . 1.422(13) ? C41 H41 . .9500 ? C42 C43 . 1.403(15) ? C42 H42 . .9500 ? C43 C44 . 1.413(12) ? C43 H43 . .9500 ? C44 C45 . 1.399(13) ? C44 H44 . .9500 ? C45 H45 . .9500 ? C51 C55 . 1.429(9) ? C51 C52 . 1.442(9) ? C51 B3 . 1.523(9) ? C52 C53 . 1.415(9) ? C52 H52 . .9500 ? C53 C54 . 1.420(9) ? C53 H53 . .9500 ? C54 C55 . 1.416(9) ? C54 H54 . .9500 ? C55 H55 . .9500 ? C61 C65 . 1.397(11) ? C61 C62 . 1.425(12) ? C61 H61 . .9500 ? C62 C63 . 1.412(12) ? C62 H62 . .9500 ? C63 C64 . 1.430(11) ? C63 H63 . .9500 ? C64 C65 . 1.426(11) ? C64 H64 . .9500 ? C65 H65 . .9500 ? _cod_database_code 2012474